NA

ID: ALA4284858

Chembl Id: CHEMBL4284858

PubChem CID: 145990368

Max Phase: Preclinical

Molecular Formula: C164H263N45O47

Molecular Weight: 3617.18

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C164H263N45O47/c1-82(2)63-112(149(242)182-86(9)137(230)181-87(10)139(232)204-122-79-175-78-102(122)141(234)191-105(38-23-28-58-167)146(239)202-117(68-95-45-49-100(215)50-46-95)153(246)190-103-41-31-36-101(103)140(233)198-119(73-125(172)218)154(247)203-120(75-132(226)227)155(248)201-113(64-83(3)4)151(244)185-96(35-21-26-56-165)71-127(220)187-104(37-22-27-57-166)142(235)179-80-130(223)177-62-55-126(219)206-136(91(14)212)161(254)255)199-148(241)109(51-53-123(170)216)194-144(237)106(39-24-29-59-168)192-145(238)108(42-32-61-178-163(173)174)193-152(245)114(65-84(5)6)200-147(240)107(40-25-30-60-169)195-159(252)134(89(12)210)207-157(250)116(67-94-43-47-99(214)48-44-94)188-128(221)72-97(70-124(171)217)186-143(236)110(52-54-131(224)225)196-160(253)135(90(13)211)208-156(249)115(66-93-33-19-18-20-34-93)189-129(222)74-111(85(7)8)197-138(231)88(11)183-150(243)121(76-133(228)229)205-162(256)164(16,17)209-158(251)118(184-92(15)213)69-98-77-176-81-180-98/h18-20,33-34,43-50,77,81-91,96-97,101-122,134-136,175,210-212,214-215H,21-32,35-42,51-76,78-80,165-169H2,1-17H3,(H2,170,216)(H2,171,217)(H2,172,218)(H,176,180)(H,177,223)(H,179,235)(H,181,230)(H,182,242)(H,183,243)(H,184,213)(H,185,244)(H,186,236)(H,187,220)(H,188,221)(H,189,222)(H,190,246)(H,191,234)(H,192,238)(H,193,245)(H,194,237)(H,195,252)(H,196,253)(H,197,231)(H,198,233)(H,199,241)(H,200,240)(H,201,248)(H,202,239)(H,203,247)(H,204,232)(H,205,256)(H,206,219)(H,207,250)(H,208,249)(H,209,251)(H,224,225)(H,226,227)(H,228,229)(H,254,255)(H4,173,174,178)/t86-,87-,88-,89+,90+,91+,96?,97-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,134-,135-,136-/m0/s1

Standard InChI Key:  SABRWCPOJMGVSW-SSBGXSNMSA-N

Alternative Forms

  1. Parent:

    ALA4284858

    ---

Associated Targets(Human)

VIPR2 Tchem Vasoactive intestinal polypeptide receptor 2 (744 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 3617.18Molecular Weight (Monoisotopic): 3614.9573AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1.  (2016)  Peptides comprising non-natural amino acids and methods of making and using the same, 

Source